ethyl 4-oxo-7-(prop-2-en-1-yloxy)-8-propyl-4H-chromene-2-carboxylate

• ChemBase编号: 79520
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: o1c2c(c(ccc2c(=O)cc1C(=O)OCC)OCC=C)CCC
• Canonical SMILES: CCCc1c(OCC=C)ccc2c1oc(cc2=O)C(=O)OCC
• InChI: InChI=1S/C18H20O5/c1-4-7-13-15(22-10-5-2)9-8-12-14(19)11-16(23-17(12)13)18(20)21-6-3/h5,8-9,11H,2,4,6-7,10H2,1,3H3
• InChIKey: KXEKOLSVKJVLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-7-(prop-2-en-1-yloxy)-8-propyl-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 4-oxo-7-(prop-2-en-1-yloxy)-8-propylchromene-2-carboxylate
• 别名: ethyl 7-(allyloxy)-4-oxo-8-propyl-4H-chromene-2-carboxylate

登记号

• MDL号: MFCD00100585
• PubChem SID: 162044283
• PubChem CID: 2775168

理论计算性质

• Acid pKa: 12.214504
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0092797
• LogD (pH = 7.4): 4.0092773
• Log P: 4.0092797
• 摩尔折射率: 87.9802 cm^3
• 极化性: 33.31756 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true